Chemoinformaics analysis of GYMNEMASIDE-V
Molecular Weight | 1077.27 | nRot | 16 |
Heavy Atom Molecular Weight | 988.561 | nRig | 46 |
Exact Molecular Weight | 1076.58 | nRing | 8 |
Solubility: LogS | -1.904 | nHRing | 4 |
Solubility: LogP | -0.268 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 163 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 75 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 53 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 164.832 |
nHD | 13 | BPOL | 103.038 |
QED | 0.048 |
Synth | 6.897 |
Natural Product Likeliness | 2.13 |
NR-PPAR-gamma | 0.835 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.991 |
Pgp-sub | 0.023 |
HIA | 1 |
CACO-2 | -5.989 |
MDCK | 0.000267437 |
BBB | 0.139 |
PPB | 0.627666 |
VDSS | -0.089 |
FU | 0.155063 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.042 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.061 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.002 |
CL | 0.362 |
T12 | 0.022 |
hERG | 0.025 |
Ames | 0.082 |
ROA | 0.078 |
SkinSen | 0.003 |
Carcinogencity | 0.006 |
EI | 0.002 |
Respiratory | 0.054 |
NR-Aromatase | 0.767 |
Antiviral | Yes |
Prediction | 0.840986 |